1-(2-methylpropane-2-sulfinyl)-5-oxa-1-azaspiro[2.3]hexane

• ChemBase ID: 65211
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C1C2(N1S(=O)C(C)(C)C)COC2
• Canonical SMILES: CC(S(=O)N1CC21COC2)(C)C
• InChI: InChI=1S/C8H15NO2S/c1-7(2,3)12(10)9-4-8(9)5-11-6-8/h4-6H2,1-3H3
• InChIKey: FHCANTYZNAHYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropane-2-sulfinyl)-5-oxa-1-azaspiro[2.3]hexane
• IUPAC Traditional name: 1-(2-methylpropane-2-sulfinyl)-5-oxa-1-azaspiro[2.3]hexane
• Synonyms: 1-tert-Butylsulfinyl-5-oxa-1-azaspiro[2.3]hexane; 1-(tert-Butylsulfinyl)-5-oxa-1-azaspiro[2,3]hexane

Database IDs

• CAS Number: 1211284-25-1
• MDL Number: MFCD18325167
• PubChem SID: 162030950
• PubChem CID: 56776982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.091499954
• LogD (pH = 7.4): 0.0915
• Log P: 0.0915
• Molar Refractivity: 47.2597 cm^3
• Polarizability: 19.480585 Å^3
• Polar Surface Area: 29.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H15NO2S

DETAILS

Sigma Aldrich - L500550

Other Notes
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